Novel star-shaped D-π-D-π-D and (D-π)2-D-(π-D)2 anthracene-based hole transporting materials for perovskite solar cells

Three types of novel star-shaped molecular architectures, D-pi-D-pi-D and (D-pi)(2)-D-(pi-D)(2) anthracene (ANTTPA, AOME, AOHE) based hole transporting materials, are designed for hybrid perovskite solar cells using the Gaussian 09 computation program with the B3LYP/6-31g (d, p) basis set level. The HOMO energy level of the designed materials has a higher HOMO energy level compared to the perovskite HOMO energy level, which is more facile for hole transport from the hole transporting layer to the oxidized perovskite layer. Thereafter, anthracene-based derivatives were synthesized from Buchwald-Hartwig and Mizoroki-Heck cross coupling reactions. The behaviors of the transporting charges were determined by both UV-visible absorbance and emission spectroscopy through solvatochromism experiments. Furthermore, the electrochemical properties also proved that the synthesized compounds had an optimal HOMO energy level in the TiO2/perovskite/HTM interface. Our hole transport materials (HTMs) have a good film formation compared to the spiro-OMeTAD, which was confirmed from scanning electron microscopy images. The obtained theoretical and experimental data show the suitability of designing anthracene-based derivatives with the potential to be used as hole transporting materials in organic-inorganic hybrid perovskite solar cells.